Electronic and structural properties of several charge states of vacancies, antisites and C substitutional impurities in a (10, 0) BN nanotube were investigated through density functional theory calculations. The formation energies indicated that neutral and simply charged states occur in the range of allowable electronic chemical potential. For C substitutional impurities, the most probable states are, besides the neutrals, a positively charged state for C at a B site (CB+), and a negatively charged state for C at a N site (CN-). The charge compensation between neighbouring pairs of CB+ and CN- defects was suggested to explain the successful experimentally obtained boron carbonitride nanotubes. Vacancies always presented high formation energies. The neutral and positively charged states of the N antisite exhibited low formation energies. The calculated formation energies for all defects studied here could be interpreted as due to two main effects: a tendency to recover the number of electrons of the defect-free BN nanotube and the screening effects due to the perturbative potential of the defects.

Formation Energy of Native Defects in BN Nanotubes - an ab initio Study. P.Piquini, R.J.Baierle, T.M.Schmidt, A.Fazzio: Nanotechnology, 2005, 16[6], 827-31